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ANALYTICONDISCOVERY-ZINC08295959

 MMsINC code: MMs00039276
Type: Neutral
Formula: C22H42N4O3
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N(CC)C(=O)NCCCN(C)C)C(C)(C)C
InChI:   InChI=1/C22H42N4O3/c1-8-17-16-25(20(28)22(3,4)5)14-11-18(17)15-19(27)26(9-2)21(29)23-12-10-13-24(6)7/h17-18H,8-16H2,1-7H3,(H,23,29)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -2.21939  SlogP: 2.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342343  Sterimol/B1: 2.41566  Sterimol/B2: 2.76143  Sterimol/B3: 4.9407
  Sterimol/B4: 8.32757  Sterimol/L: 21.9459 
 
 Surface and Volume Properties
  Accessible surface: 734.204  Positive charged surface: 581.563  Negative charged surface: 152.641  Volume: 434.625
  Hydrophobic surface: 568.794  Hydrophilic surface: 165.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00039277
ANALYTICONDISCOVERY-ZINC08295959